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Molecule
3-(Trifluoromethyl)Benzylamine
CAS: 2740-83-2 · C8H8F3N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2740-83-2
- Molecular Formula
- C8H8F3N
- Molecular Mass
- 175.15 g/mol
Identifiers
CAS Registry Number
2740-83-2
SMILES
NCc1cccc(C(F)(F)F)c1
InChI Key
YKNZTUQUXUXTLE-UHFFFAOYSA-N
InChI
InChI=1S/C8H8F3N/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-4H,5,12H2
Names and Synonyms
- 3-(Trifluoromethyl)Benzylamine Systematic Name
- Benzenemethanamine, 3-(trifluoromethyl)- Synonym
- Benzylamine, m-(trifluoromethyl)- Synonym
- 3-(Trifluoromethyl)benzenemethanamine Synonym
- 3-(Trifluoromethyl)benzylamine Synonym
- m-(Trifluoromethyl)benzylamine Synonym
- [3-(Trifluoromethyl)phenyl]methanamine Synonym
- ((3-(Trifluoromethyl)phenyl)methyl)amine Synonym
- Meta-trifluoromethylbenzylamine Synonym
- 3-Triflouromethyl-1-benzylamine Synonym
- 1-[3-(Trifluoromethyl)phenyl]methanamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 175.15 g/mol | CAS Common Chemistry |
| 175.15299999999996 g/mol | RDKit | |
| 175.153 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C=1C=CC=C(C1)CN | CAS Common Chemistry |
| InChI | InChI=1S/C8H8F3N/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-4H,5,12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YKNZTUQUXUXTLE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 176.5-178.5 °C | CAS Common Chemistry |
| Name | 3-(Trifluoromethyl)benzylamine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 2.1641000000000004 | RDKit |
| 2.1641 | RDKit | |
| Molar Refractivity | 39.335400000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 175.060883916 g/mol | RDKit |
| Boiling Point | 95-97 °C @ 40 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 175.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8F3N.
